Title: | desmedipham_CONF10_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245301 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H16N2O4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C8 | 1.377055 |
O1 | C16 | 1.353693 |
O2 | C21 | 1.434863 |
O2 | C17 | 1.331312 |
O3 | C16 | 1.204410 |
O4 | C17 | 1.209807 |
N5 | C7 | 1.393525 |
N5 | C17 | 1.359389 |
N5 | H27 | 1.009727 |
N6 | C13 | 1.399049 |
N6 | C16 | 1.350032 |
N6 | H28 | 1.010239 |
C7 | C9 | 1.397535 |
C7 | C10 | 1.394723 |
C8 | C11 | 1.386094 |
C8 | C9 | 1.380640 |
C9 | H23 | 1.083976 |
C10 | C12 | 1.387783 |
C10 | H24 | 1.077190 |
C11 | C12 | 1.384528 |
C11 | H25 | 1.081319 |
C12 | H26 | 1.082065 |
C13 | C15 | 1.396335 |
C13 | C14 | 1.394326 |
C14 | C18 | 1.388878 |
C14 | H29 | 1.078266 |
C15 | C19 | 1.383792 |
C15 | H30 | 1.083828 |
C18 | C20 | 1.386399 |
C18 | H31 | 1.082484 |
C19 | C20 | 1.388338 |
C19 | H32 | 1.082309 |
C20 | H33 | 1.081902 |
C21 | C22 | 1.510364 |
C21 | H34 | 1.090815 |
C21 | H35 | 1.089059 |
C22 | H37 | 1.090917 |
C22 | H38 | 1.090535 |
C22 | H36 | 1.089769 |
CPCM Dielectric | -0.03426516Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1029.91194697 | Eh |
Nuclear Repulsion | 1616.81469340 | Eh |
Electronic Energy | -2646.72664037 | Eh |
One Electron Energy | -4612.55179110 | Eh |
Two Electron Energy | 1965.82515073 | Eh |
Potential Energy | -2055.50393091 | Eh |
Kinetic Energy | 1025.59198394 | Eh |
Virial Ratio | 2.00421217 | |
Dispersion correction | -0.013930860 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -9.88552 | 10.02063 | 0.13511 |
y | -4.92518 | 3.48065 | -1.44453 |
z | -1.39540 | 3.21297 | 1.81757 |
μ [Debye] | 5.91124 |
Total Energy | -1029.91194697 | Eh |
CPCM Dielectric | -0.03426516 | Eh |
Nuclear Repulsion | 1616.8146934 | Eh |
Dispersion correction | -0.013930860 | Eh |